Flatiron Research Fellow, Initiative for Computational Catalysis

Simons Foundation; New York (NY); On-site; USD 95,000 - 109,000; Full time

Benefits offered by this job

Benefits package

Job summary

Simons Foundation is seeking a Flatiron Research Fellow for the Initiative for Computational Catalysis (ICC) in New York City. You will conduct theoretical and computational research, develop software, and contribute to ICC and Flatiron activities, mentoring students as appropriate.

The role emphasizes publishing results, open-source software, and active participation in conferences. Start date is late summer 2027 with a potential renewal based on performance.

Qualifications

• Ph.D. in a field related to chemistry, materials science, physics, or computer science.
• Proven ability to perform original theoretical/computational research and publish results.
• Experience with software development, modeling, and high-performance computing.

Responsibilities

• Conduct theoretical and computational research in catalysis.
• Develop, implement, and maintain scientific software and workflows.
• Organize ICC and Flatiron activities: seminars, workshops, and meetings.
• Prepare manuscripts and presentations; mentor students as appropriate.
• Collaborate across ICC staff and external partners; share expertise.

Skills

Theoretical research

Computational methods

Software development

Machine learning

Communication skills

Team collaboration

Education

Ph.D. in relevant field

Job description

Flatiron Research Fellow, Initiative for Computational Catalysis

Description

Co-directed by Angel Rubio and Timothy Berkelbach, the Initiative for Computational Catalysis (ICC) develops and applies new computational techniques to fundamental open problems in catalysis, broadly defined. These techniques will possess the accuracy necessary for meaningful, quantitative predictions of catalytic chemical reactions, such as those underlying the transition away from a fossil fuel dependent economy, with more general impacts in the energy, agricultural, pharmaceutical, and transportation industries. Specifically, the ICC has dedicated research efforts in molecular and solid-state electronic structure theory, statistical mechanics and enhanced sampling, and machine learning for chemistry and materials science. For more information about the research agenda of ICC, see: https://www.simonsfoundation.org/flatiron/initiative-on-computational-catalysis/

ICC opened on July 1, 2024 and will be a ten-year effort within the Flatiron Institute. ICC is composed of research and software scientists at career stages from recent Ph.D.s through senior scientists, as well as support staff, visiting scientists, and affiliated graduate students and interns. ICC has vigorous visitor and workshop programs and maintains strong interactions with scientists from neighboring institutions.

Flatiron research fellows (FRFs) in ICC are individuals at the postdoctoral level with backgrounds in one or more of the following areas: theoretical chemistry, materials science, condensed matter physics, machine learning, applied mathematics, or computer science. Reporting to Research Scientists, Associate Research Scientists, or the co-Directors as appropriate, FRFs work on developing and applying new theories, methods, and software to understand the electronic structure and chemical dynamics of reactions in catalysis. Fellows are expected to disseminate their results through scientific publications, production of open-source software, participation in conferences, workshops, and seminars, and through mentorship of undergraduate and graduate students as appropriate. If applicable, an applicant can be hired into a Flatiron Research Fellow-Software position, suitable for a postdoctoral-level scientist with interests more directly aligned to our software and coding efforts.

The initial appointments are generally for two years, with the possibility of renewal for a third year, contingent on performance. FRFs may be eligible for subsidized housing within walking distance of the ICC. The anticipated start date is early September 2027.

Responsibilities include but are not limited to:

• Performing theoretical and computational research Developing, implementing and maintaining scientific software Assisting in the organization of ICC and Flatiron-wide collaborative activities including seminars, workshops and meetings Actively participating in the preparation of manuscripts for publication and of presentations at scientific conferences Assisting in student mentorship Sharing expertise and providing training and guidance to ICC staff and visitors as needed.

This position will be based, and have a principal office or workspace, at the foundation's offices in New York City.

Qualifications Education

• Ph.D. in relevant field

Related Skills & Other Requirements

• Ability to do original and outstanding theoretical/computational research in chemistry, materials science, condensed matter physics, machine learning, applied mathematics, computer science, or a related field; Expertise in computational methods, data analysis, software and algorithm development, modeling, machine learning, high-performance and parallel computing, or scientific simulation; Effective oral and written communication skills; Ability to work well independently as well as in a collaborative team environment.

COMPENSATION AND BENEFITS

• The full-time annual compensation for this position is $95,000. In addition to competitive salaries, the Simons Foundation provides employees with an outstanding benefits package.

• Curriculum vitae with publication list Research statement of not more than 4 pages describing past important results as well as current and future research interests which may include both scientific topics and algorithm and software development. The statement may also discuss joint projects with other Flatiron Institute Centers. Three (3) letters of recommendation

DEADLINE

Applications for available positions that begin in 2027 will be reviewed in Fall 2026 and considered on a rolling basis until the positions are filled. For full consideration, application by December 4th, 2026 is recommended.

Use of Artificial Intelligence (AI) in Application Materials

The Flatiron Institute values authenticity, originality, and transparency throughout the application and hiring process. Applicants are expected to submit application materials that reflect their own original work, experiences, ideas, writing, and scientific or professional judgment. The use of AI-based tools may be appropriate for limited purposes during the hiring process, such as editing, formatting, or code review. However, application materials, including research statements, cover letters, personal statements, and other writing samples, should not be substantially authored or generated by AI systems.

Applicants are encouraged to disclose any significant or material use of AI tools in the preparation of their application materials or throughout the hiring process. The Flatiron Institute does not use AI-based tools to screen applicants.

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